Chemical Components in the PDB

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MF9 : Summary

Code

MF9

One-letter code

X

Molecule name

(3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-chlorophenyl)sulfanylbutanoic acid

Formula

C10 H11 Cl O2 S

Formal charge

0

Molecular weight

230.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(SC(C)CC(=O)O)cc1
SMILES CACTVS 3.385 C[CH](CC(O)=O)Sc1ccc(Cl)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(CC(=O)O)Sc1ccc(cc1)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](CC(O)=O)Sc1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CC(=O)O)Sc1ccc(cc1)Cl

IUPAC InChI

InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1

IUPAC InChI key

DSCJEDOCSCNYAI-ZETCQYMHSA-N
MF9

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-05

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned